Skip to main content

Thank you for visiting nature.com. You are using a browser version with limited support for CSS. To obtain the best experience, we recommend you use a more up to date browser (or turn off compatibility mode in Internet Explorer). In the meantime, to ensure continued support, we are displaying the site without styles and JavaScript.

  • News & Views
  • Published:

Carrier dynamics

Computing electron dynamics in momentum space

Nature Computational Science volume 3, pages 480–481 (2023)Cite this article

Subjects

A momentum-space algorithm is proposed to simulate electron dynamics with time-dependent density functional theory, which expands the scope of conventional real-space methods.

This is a preview of subscription content, access via your institution

Relevant articles

Open Access articles citing this article.

Access options

Rent or buy this article

Prices vary by article type

from$1.95

to$39.95

Learn more

Prices may be subject to local taxes which are calculated during checkout

Fig. 1: Computing the coupled dynamics of electrons and atomic vibrations.

References

  1. Martin, R. M. Electronic Structure: Basic Theory and Practical Methods (Cambridge Univ. Press, 2020).

  2. Marques, M. A. L. & Gross, E. K. U. Annu. Rev. Phys. Chem. 55, 427–455 (2004).

    Article  Google Scholar 

  3. Marques, M. A. L. et al. Comput. Phys. Commun. 151, 60–78 (2006).

    Article  Google Scholar 

  4. Akimov, A. V. & Prezhdo, O. V. J. Chem. Theory Comput. 9, 4959–4972 (2013).

    Article  Google Scholar 

  5. Zheng, Z. et al. Nat. Comput. Sci. https://doi.org/10.1038/s43588-023-00456-9 (2023).

    Article  Google Scholar 

  6. Baroni, S. et al. Rev. Mod. Phys. 73, 515 (2001).

    Article  Google Scholar 

  7. Jhalani, V. et al. Nano Lett. 17, 5012 (2017).

    Article  Google Scholar 

  8. Tong, X. & Bernardi, M. Phys. Rev. Res. 3, 023072 (2021).

    Article  Google Scholar 

  9. Caruso, F. J. Phys. Chem. Lett. 12, 1734 (2021).

    Article  Google Scholar 

  10. Sangalli, D. & Marini, A. Europhys. Lett. 110, 47004 (2015).

    Article  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Department of Applied Physics and Materials Science, California Institute of Technology, Pasadena, CA, USA

    Marco Bernardi

  2. Department of Physics, California Institute of Technology, Pasadena, CA, USA

    Marco Bernardi

Authors
  1. Marco Bernardi
    View author publications

    Search author on:PubMed Google Scholar

Corresponding author

Correspondence to Marco Bernardi.

Ethics declarations

Competing interests

The author declares no competing interests.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Bernardi, M. Computing electron dynamics in momentum space. Nat Comput Sci 3, 480–481 (2023). https://doi.org/10.1038/s43588-023-00473-8

Download citation

  • Published:

  • Version of record:

  • Issue date:

  • DOI: https://doi.org/10.1038/s43588-023-00473-8

This article is cited by

Search

Advanced search

Quick links

Nature Briefing

Sign up for the Nature Briefing newsletter — what matters in science, free to your inbox daily.

Get the most important science stories of the day, free in your inbox. Sign up for Nature Briefing